期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 20, 页码 12794-12803出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp00624a
关键词
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资金
- Studienstiftung des deutschen Volkes (German Academic Scholarship Foundation)
- University of Helsinki
- Academy of Finland [275845]
- Academy of Finland (AKA) [275845, 275845] Funding Source: Academy of Finland (AKA)
Magnetically induced current density susceptibilities have been studied for a number of cyclic ethyne and butadiyne-bridged porphyrin and isoporphyrin arrays. The current density susceptibilities have been calculated using the gauge-including magnetically induced current (GIMIC) method, which is interfaced to the TURBOMOLE quantum chemistry code. Aromatic properties and current pathways have been analyzed and discussed by numerical integration of the current density susceptibilities passing selected chemical bonds yielding current strength susceptibilities. Despite the interrupted p-framework, zinc(II) isoporphyrin sustains a ring current of ca. 10 nA T-1. Porphyrin and isoporphyrin dimers sustain a significant current strength at the linker, whereas the larger porphyrinoid arrays sustain mainly local ring currents. Isoporphyrin dimers with saturated meso carbons have strong net diatropic ring-current strengths of 20 nA T-1 fulfilling Huckels aromaticity rule. Porphyrin trimers and tetramers exhibit almost no current strength at the linker. The porphyrin moieties maintain their strong net diatropic ring current.
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